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BaCe(AlH3)2

Alexandria ALEX

Alex-ID: agm007473052 · Space group: C2/c (#15)

Basic Information

Formula
BaCe(AlH3)2
Alex-ID
agm007473052
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.68
ų
Cell a
6.6218
Å
Cell b
6.6218
Å
Cell c
6.5987
Å
α angle
80.44
°
β angle
80.44
°
γ angle
103.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe(AlH3)2
Ba
2.00 · 10.0%
Ce
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1848
eV/atom
Formation energy
-0.3065
eV/atom
Corrected total energy
-75.7023
eV
Raw total energy
-75.7022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
15.4560
Total magnetisation
1.9192
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Ba2AlH7 CeAl3 BaAlH5 CeH3

Computed at

2024-03-05 13:46:38.964559

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007473052).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007473052
data_agm007473052
_cell_length_a     6.62180
_cell_length_b     6.62180
_cell_length_c     6.59873
_cell_angle_alpha  80.43774
_cell_angle_beta   80.43774
_cell_angle_gamma  103.75546
_cell_volume       270.67801
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.41155 0.58845 0.25000 1.00000
  Ba2 Ba 0.58845 0.41155 0.75000 1.00000
  Ce1 Ce 0.82373 0.17627 0.25000 1.00000
  Ce2 Ce 0.17627 0.82373 0.75000 1.00000
  Al1 Al 0.04657 0.30385 0.68171 1.00000
  Al2 Al 0.69615 0.95343 0.81829 1.00000
  Al3 Al 0.95343 0.69615 0.31829 1.00000
  Al4 Al 0.30385 0.04657 0.18171 1.00000
  H1 H 0.42334 0.95070 0.38179 1.00000
  H2 H 0.04930 0.57666 0.11821 1.00000
  H3 H 0.57666 0.04930 0.61821 1.00000
  H4 H 0.95070 0.42334 0.88179 1.00000
  H5 H 0.17096 0.22064 0.26711 1.00000
  H6 H 0.77936 0.82904 0.23289 1.00000
  H7 H 0.82904 0.77936 0.73289 1.00000
  H8 H 0.22064 0.17096 0.76711 1.00000
  H9 H 0.53408 0.27234 0.14118 1.00000
  H10 H 0.72766 0.46592 0.35882 1.00000
  H11 H 0.46592 0.72766 0.85882 1.00000
  H12 H 0.27234 0.53408 0.64118 1.00000
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